[Wien] AFM problem of Fe2O3

[Lei Liu]

Hi,  I have posted the similar question before. I remember there be minor typos in structu_afm_check.f file.
You may  find it in the previous questions.

Lei LIU



----- Original Message -----
From: swati chaudhury <swati at rcais.res.in>
Date: Monday, December 3, 2007 4:37 am
Subject: [Wien] AFM problem of Fe2O3
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

>  Dear all Wien users,
>               Please help me.How can I proceed afm calculation of 
> Fe2O3? scf does not run with runafm. I have got a message 
> equivalent position not found 0.14807920   0.14807920 0.14807920 in 
> case.outputafminput file and case.inclmcopy file is also blank. 
> What is the wrong with the calculation? Is the structure file not 
> correct or anything else? 
>  At first step I have taken the following structure file: 
>   
>  Fe1: 0.14807920    0.14807920   0.14807920
>          0.85192080    0.85192080   0.85192080
>          0.64807920    0.64807920   0.64807920
>          0.35192080    0.35192080   0.35192080
>  O 2: 0.94375200    0.55624800   0.25000000
>          0.55624800    0.25000000   0.94375200
>          0.25000000    0.94375200   0.55624800
>          0.05624800    0.44375200   0.75000000
>          0.44375200    0.75000000   0.05624800
>          0.75000000    0.05624800   0.44375200 
>  Space group 167 R-3c
>   After lstart this structure is changed to 
> case.structure_supergroup. Then I have adopted a new structure 
> file, which is given below:
>   
>  Fe1: 0.14807920    0.14807920   0.14807920
>          0.85192080    0.85192080   0.85192080
>  Fe2: 0.64807920    0.64807920   0.64807920
>          0.35192080    0.35192080   0.35192080
>  O:    0.94375200    0.55624800   0.25000000
>          0.55624800    0.25000000   0.94375200
>          0.25000000    0.94375200   0.55624800
>          0.05624800    0.44375200   0.75000000
>          0.44375200    0.75000000   0.05624800
>          0.75000000    0.05624800   0.44375200 
>  space groyup of the system 148 R-3
>  Number of symmetry is 6, whereas in case.struct_supergroup it is 
> 12. 
>      case.inst file is also modified with flipping. case.inst file 
> is given below (after flipping)
>  Fe 1
>  Ar 3
>  3,  2,2.0  N
>  3,  2,2.0  N
>  3, -3,2.5  N 
>  3, -3,0.0  N
>  4, -1,1.0  N
>  4, -1,0.5  N
>  Fe 2
>  Ar 3
>  3,  2,2.0  N
>  3,  2,2.0  N
>  3, -3,0.0  N 
>  3, -3,2.5  N
>  4, -1,0.5  N
>  4, -1,1.0  N
>  O  3
>  He 3
>  2, -1,1.0  N
>  2, -1,1.0  N
>  2,   1,1.0  N 
>  2,   1,1.0  N
>  2, -2,1.0  N
>  2, -2,1.0  N
>  Please suggest.
>  Swati.
> 
>